70501784
  -OEChem-04262419082D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8660   -4.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70501784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADASAmAgwCIAAAgCIAqDSCAICAAAgAAAIiAFAAIgIIDKAERCAYAAkgAAIiAeIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-fluorophenyl)-2-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-fluorophenyl)-2-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-fluorophenyl)-2-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-(4-fluorophenyl)-2-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-fluorophenyl)-2-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-fluorophenyl)-2-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)2-1-3-10(13)11(14)15/h4-7H,1-3H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
AFHWNEJSUFYTRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
210.06922237

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11FO3

> <PUBCHEM_MOLECULAR_WEIGHT>
210.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCCC(=O)C(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCCC(=O)C(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.06922237

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
8  10  8
8  9  8
9  12  8

$$$$